Computational Quantum Mechanical Biological Framework in Conjunction with the Protein Data Bank

生物系统是利用化学能维持生命的大分子的综合复杂集合。这个项目开发了一个计算平台，它集成了1.使用QM技术的基于物理的计算和分析建模，2.实验数据库，3.计算分析工具，以及4.可视化/操作界面，以便为这些现在相对不同的工具的使用创建一个透明和通用的界面。这个基础设施将提供一个数据库和集成的相关工具，使用户能够专注于应用于分子识别、生物分子构象分析和超分子化学的立体化学、化学合成、计算结构预测和物理分析的原理。最终结果将影响在生物有机化学、药物化学、酶结构和功能以及核酸识别等领域工作的生物学家和生化学家。

Biological systems are integrated complex assemblies of macromolecules that use chemical energy to sustain life. As such, their properties area function of their physicochemical parameters such as solubility, lipophilicity, electronic effects, ionization, and stereochemistry, that have profound influence on the chemistry and biochemistry of the complex.This project develops a computational platform that integrates 1. physically-based computational and analytical modeling using QM techniques, 2. experimental databases, 3. computational analysis tools, and 4. visualization/manipulation interfaces, in order to create a transparent and common interface for the use of these now relatively disparate set of tools. This infrastructure will provide a database and integrate associated tools that allows the user to focus on the principles of stereochemistry, chemical synthesis, computational structure prediction, and physical analysis as applied to molecular recognition, biomolecular conformational analysis, and supramolecular chemistry. The end result will impact biologists and biochemists working in areas such as bioorganic chemistry, medicinal chemistry, enzyme structure and function, and nucleic acid recognition.